3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide

• ChemBase编号: 391582
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: c12cc(SCCC(=O)NCC3CN(CC3)C)ccc1OCCO2
• Canonical SMILES: CN1CCC(C1)CNC(=O)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H24N2O3S/c1-19-6-4-13(12-19)11-18-17(20)5-9-23-14-2-3-15-16(10-14)22-8-7-21-15/h2-3,10,13H,4-9,11-12H2,1H3,(H,18,20)
• InChIKey: IAAGSOBSHMROIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.338123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0000873
• LogD (pH = 7.4): -0.43259174
• Log P: 1.226942
• 摩尔折射率: 92.8957 cm^3
• 极化性: 36.263664 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.43
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6